(6S)-2,6-diamino-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C20H20N6O — CID 95502462

IUPAC(6S)-2,6-diamino-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1ccc(-c2[nH]ncc2-c2c(C#N)c(N)nc3c2C[C@@H](N)CC3)cc1
InChIInChI=1S/C20H20N6O/c1-27-13-5-2-11(3-6-13)19-16(10-24-26-19)18-14-8-12(22)4-7-17(14)25-20(23)15(18)9-21/h2-3,5-6,10,12H,4,7-8,22H2,1H3,(H2,23,25)(H,24,26)/t12-/m0/s1
InChIKeyQXSJFRREDSIBHR-LBPRGKRZSA-N
MW360.42 g/mol
LogP2.42
Rot. Bonds3

About (6S)-2,6-diamino-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

(6S)-2,6-diamino-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 95502462) has the molecular formula C20H20N6O and a molecular weight of 360.42 g/mol. Its IUPAC name is (6S)-2,6-diamino-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(6S)-2,6-diamino-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID95502462
Molecular FormulaC20H20N6O
Molecular Weight360.42 g/mol
Exact Mass360.17
IUPAC Name(6S)-2,6-diamino-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1ccc(-c2[nH]ncc2-c2c(C#N)c(N)nc3c2C[C@@H](N)CC3)cc1
InChIInChI=1S/C20H20N6O/c1-27-13-5-2-11(3-6-13)19-16(10-24-26-19)18-14-8-12(22)4-7-17(14)25-20(23)15(18)9-21/h2-3,5-6,10,12H,4,7-8,22H2,1H3,(H2,23,25)(H,24,26)/t12-/m0/s1
InChIKeyQXSJFRREDSIBHR-LBPRGKRZSA-N
XLogP2.42
TPSA126.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile
CID 56876489
(6S)-2,6-diamino-4-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 95400703
(6S)-2,6-diamino-4-[1-(2-methoxyphenyl)pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 95557470
(6R)-2,6-diamino-4-(1-methyl-3-phenylpyrazol-4-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 95402726
2,6-diamino-4-(2,1,3-benzothiadiazol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 56861076
2-amino-4-(3,4-dimethoxyphenyl)-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3116798
(6S)-2-amino-4-(4-fluorophenyl)-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 728885
2-amino-6-methyl-4-(2,3,4-trimethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5197805
2-amino-4-(4-heptoxyphenyl)-6-propyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3277776
2-amino-6-ethyl-4-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3255838
2-amino-6-ethyl-4-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3252807
2-amino-4-(4-cyanophenyl)-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5192069

Frequently Asked Questions

What is the IUPAC name of (6S)-2,6-diamino-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (6S)-2,6-diamino-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 95502462) is (6S)-2,6-diamino-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (6S)-2,6-diamino-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (6S)-2,6-diamino-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is COc1ccc(-c2[nH]ncc2-c2c(C#N)c(N)nc3c2C[C@@H](N)CC3)cc1.
What is the InChIKey of (6S)-2,6-diamino-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is QXSJFRREDSIBHR-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20N6O/c1-27-13-5-2-11(3-6-13)19-16(10-24-26-19)18-14-8-12(22)4-7-17(14)25-20(23)15(18)9-21/h2-3,5-6,10,12H,4,7-8,22H2,1H3,(H2,23,25)(H,24,26)/t12-/m0/s1.
What are the key properties of (6S)-2,6-diamino-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
(6S)-2,6-diamino-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 360.42 g/mol, XLogP of 2.42, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2,6-diamino-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 95502462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).